Information card for entry 7152717

Structure parameters

• Chemical name: 2-{(E)-5-[(E)-3-{4-(Diethylamino)phenyl}-1-{4-(dimethylamino)phenyl}allylidene]-4-phenylthiazol-2-ylidene}malononitrile
• Formula: C33 H31 N5 S
• Calculated formula: C33 H31 N5 S
• SMILES: S1C(N=C(/C1=C(/C=C/c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(C)C)c1ccccc1)=C(C#N)C#N
• Title of publication: Cycloaddition reactions of polyenic donor-π-acceptor systems with an electron-rich alkyne: access to new chromophores with second-order optical nonlinearities.
• Authors of publication: Galán, Elena; Andreu, Raquel; Garín, Javier; Orduna, Jesús; Villacampa, Belén; Diosdado, Beatriz E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 43
• Pages of publication: 8684 - 8691
• a: 8.5856 ± 0.0003 Å
• b: 13.3808 ± 0.001 Å
• c: 13.8389 ± 0.0009 Å
• α: 66.612 ± 0.007°
• β: 77.281 ± 0.004°
• γ: 77.711 ± 0.005°
• Cell volume: 1409.37 ± 0.17 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1598
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No